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PUBCHEM-ZINC05845932

 MMsINC code: MMs03413576
Type: Neutral
Formula: C17H20N2O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC\C=C/C)=O
InChI:   InChI=1/C17H20N2O5/c1-4-5-8-24-16(21)14-10(2)18-17(22)19-15(14)11-6-7-12(20)13(9-11)23-3/h4-7,9,14-15,20H,2,8H2,1,3H3,(H2,18,19,22)/b5-4-/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -2.76256  SlogP: 2.0994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978518  Sterimol/B1: 3.8069  Sterimol/B2: 4.55608  Sterimol/B3: 4.93286
  Sterimol/B4: 4.96554  Sterimol/L: 16.7234 
 
 Surface and Volume Properties
  Accessible surface: 592.086  Positive charged surface: 394.98  Negative charged surface: 197.106  Volume: 308.375
  Hydrophobic surface: 356.053  Hydrophilic surface: 236.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.